diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate

C15H24O4 — CID 10516051

IUPACdiethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CCC(=C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-6-10-15(11-9-12(4)5,13(16)18-7-2)14(17)19-8-3/h6H,1,4,7-11H2,2-3,5H3
InChIKeyADACSBHDDYMIMJ-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.03
Rot. Bonds9

About diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate

diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate (PubChem CID 10516051) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate
PubChem CID10516051
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CCC(=C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-6-10-15(11-9-12(4)5,13(16)18-7-2)14(17)19-8-3/h6H,1,4,7-11H2,2-3,5H3
InChIKeyADACSBHDDYMIMJ-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate (CID 10516051) is diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate is C=CCC(CCC(=C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate?
The InChIKey is ADACSBHDDYMIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-10-15(11-9-12(4)5,13(16)18-7-2)14(17)19-8-3/h6H,1,4,7-11H2,2-3,5H3.
What are the key properties of diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate?
diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate has a molecular weight of 268.35 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbut-3-enyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10516051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).